CID 481206

(2s)-n-(3-{(cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2(rs)-hydroxypropyl)-3-methyl-n-(2-phenylethyl)-2-[(phenylmethoxy)carbonylamino]butanamide

Structural Information

Molecular Formula
C37H49N3O7S
SMILES
CC(C)[C@@H](C(=O)N(CCC1=CC=CC=C1)CC(CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)OC)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C37H49N3O7S/c1-28(2)35(38-37(43)47-27-31-16-8-5-9-17-31)36(42)39(23-22-29-12-6-4-7-13-29)25-32(41)26-40(24-30-14-10-11-15-30)48(44,45)34-20-18-33(46-3)19-21-34/h4-9,12-13,16-21,28,30,32,35,41H,10-11,14-15,22-27H2,1-3H3,(H,38,43)/t32?,35-/m0/s1
InChIKey
VNCHQXSZBNVRGQ-JXTSYGIPSA-N
Compound name
benzyl N-[(2S)-1-[[3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-(2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.3291 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.33638 259.8
[M+Na]+ 702.31832 252.3
[M-H]- 678.32182 269.6
[M+NH4]+ 697.36292 258.2
[M+K]+ 718.29226 252.6
[M+H-H2O]+ 662.32636 248.6
[M+HCOO]- 724.32730 269.6
[M+CH3COO]- 738.34295 278.7
[M+Na-2H]- 700.30377 253.9
[M]+ 679.32855 263.7
[M]- 679.32965 263.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.